| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3410750
Max Phase: Preclinical
Molecular Formula: C11H11NO6
Molecular Weight: 253.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)Nc1ccc(C(=O)O)c(O)c1
Standard InChI: InChI=1S/C11H11NO6/c13-8-5-6(1-2-7(8)11(17)18)12-9(14)3-4-10(15)16/h1-2,5,13H,3-4H2,(H,12,14)(H,15,16)(H,17,18)
Standard InChI Key: OLYUBEFYXWWLDK-UHFFFAOYSA-N
Associated Targets(Human)
Krueppel-like factor 10 149 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 253.21 | Molecular Weight (Monoisotopic): 253.0586 | AlogP: 0.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.93 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.79 | CX Basic pKa: | CX LogP: 1.04 | CX LogD: -5.68 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -0.59 |
References
| 1. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017] [10.1021/jm5018187] |
Source
Source(1):